CID 24842282

Fc 458

Structural Information

Molecular Formula
C16H24N2O2
SMILES
CC1=C(C(=CC=C1)C)OC(=O)CCN2CCN(CC2)C
InChI
InChI=1S/C16H24N2O2/c1-13-5-4-6-14(2)16(13)20-15(19)7-8-18-11-9-17(3)10-12-18/h4-6H,7-12H2,1-3H3
InChIKey
JIBHIXKPYYNGST-UHFFFAOYSA-N
Compound name
(2,6-dimethylphenyl) 3-(4-methylpiperazin-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.18378 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.19106 167.8
[M+Na]+ 299.17300 173.2
[M-H]- 275.17650 170.9
[M+NH4]+ 294.21760 181.3
[M+K]+ 315.14694 170.2
[M+H-H2O]+ 259.18104 158.6
[M+HCOO]- 321.18198 184.1
[M+CH3COO]- 335.19763 201.3
[M+Na-2H]- 297.15845 168.5
[M]+ 276.18323 166.9
[M]- 276.18433 166.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.